N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C36H44N6O4S — CID 23729592

IUPACN-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(/C=C/c2cccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)c2)c1
InChIInChI=1S/C36H44N6O4S/c1-24(2)14-17-31-32(35(45)37-18-9-19-41(3)4)39-36(47-31)40-34(44)30-22-28(23-42(30)5)38-33(43)27-12-7-10-25(20-27)15-16-26-11-8-13-29(21-26)46-6/h7-8,10-13,15-16,20-24H,9,14,17-19H2,1-6H3,(H,37,45)(H,38,43)(H,39,40,44)/b16-15+
InChIKeyQCEWKSLIQDUEKL-FOCLMDBBSA-N
MW656.85 g/mol
LogP6.44
Rot. Bonds15

About N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 23729592) has the molecular formula C36H44N6O4S and a molecular weight of 656.85 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID23729592
Molecular FormulaC36H44N6O4S
Molecular Weight656.85 g/mol
Exact Mass656.31
IUPAC NameN-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(/C=C/c2cccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)c2)c1
InChIInChI=1S/C36H44N6O4S/c1-24(2)14-17-31-32(35(45)37-18-9-19-41(3)4)39-36(47-31)40-34(44)30-22-28(23-42(30)5)38-33(43)27-12-7-10-25(20-27)15-16-26-11-8-13-29(21-26)46-6/h7-8,10-13,15-16,20-24H,9,14,17-19H2,1-6H3,(H,37,45)(H,38,43)(H,39,40,44)/b16-15+
InChIKeyQCEWKSLIQDUEKL-FOCLMDBBSA-N
XLogP6.44
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-(3-methylbutyl)-2-[[1-methyl-4-[[4-(2-quinolin-2-ylethenyl)benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 74111021
3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide
CID 87300694
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide
CID 100931012
2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 74333189
N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 150477861
4-acetamido-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 3009871
4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
CID 139702636
3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide
CID 101065005
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155545595
4-[[4-[[4-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
CID 139702637
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide
CID 59057978

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 23729592) is N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is COc1cccc(/C=C/c2cccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)c2)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QCEWKSLIQDUEKL-FOCLMDBBSA-N. The full InChI is InChI=1S/C36H44N6O4S/c1-24(2)14-17-31-32(35(45)37-18-9-19-41(3)4)39-36(47-31)40-34(44)30-22-28(23-42(30)5)38-33(43)27-12-7-10-25(20-27)15-16-26-11-8-13-29(21-26)46-6/h7-8,10-13,15-16,20-24H,9,14,17-19H2,1-6H3,(H,37,45)(H,38,43)(H,39,40,44)/b16-15+.
What are the key properties of N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 656.85 g/mol, XLogP of 6.44, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23729592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).